CAS Number: 2629-14-3
SMILES : CC1(C(C2(C3CCC4(C(OC(=O)CC4(C3=C)OC2CC1(=O))c5cocc5)C)C)CC(=O)OC)C
CHEM   : methyl angolensate
MOL FOR: C27 H34 O7 
MOL WT : 470.57
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  548.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 2.16E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.224
       log Kow used: 2.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30913 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.17E-013  atm-m3/mole  (6.25E-008 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.293E-012 atm-m3/mole  (1.310E-007 Pa-m3/mole)
      VP:   8.82E-012 mm Hg (source: MPBPVP)
      WS:   4.22 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.428
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2044
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5843
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9401
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  6.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1223 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      0.998 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2E+004  L/kg (MCI method)
      Log Koc:  4.301       (MCI method)
      Koc    :  291.3  L/kg (Kow method)
      Log Koc:  2.464       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.534 (BCF = 34.24 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0798 days (HL = 0.008322 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.621 (BCF = 4.182)
   Log BAF Arnot-Gobas method (upper trophic) = 0.621 (BAF = 4.182)
       log Kow used: 2.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+009  hours   (8.577E+007 days)
    Half-Life from Model Lake : 2.246E+010  hours   (9.357E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000748        1.07         1000       
   Water     3.51            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.38            3.89e+004    0          
     Persistence Time: 8.37e+003 hr